element(s): ['Pd', 'Ti'] AFLOW prototype label: A5B3_tP8_123_agh_bh Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.3169', '3.499382', '0.24421875', '0.38192341', '0.13390485'] Parameter values for parameter set 1: ['3.3936', '3.3602959', '0.74636122', '0.87477593', '0.64593464'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Pd', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.24421875] [0.5 0.5 0.38192341] [0. 0. 0.5 ] [0.5 0.5 0.13390485]] spacegroup = 123 cell = [[3.3169, 0, 0], [0, 3.3169, 0], [0, 0, 11.6071]] ========================================= Step Time Energy fmax BFGS: 0 15:41:39 -72.459816 21.234456 BFGS: 1 15:41:39 -76.665069 13.856642 BFGS: 2 15:41:39 -79.153499 9.185068 BFGS: 3 15:41:39 -80.320211 5.576192 BFGS: 4 15:41:39 -80.930717 4.337968 BFGS: 5 15:41:39 -81.302977 3.517769 BFGS: 6 15:41:39 -81.548080 2.814782 BFGS: 7 15:41:39 -81.713026 2.178016 BFGS: 8 15:41:39 -81.825554 1.625883 BFGS: 9 15:41:39 -81.903958 1.149952 BFGS: 10 15:41:39 -81.961771 0.911455 BFGS: 11 15:41:39 -82.008953 1.039434 BFGS: 12 15:41:39 -82.052136 1.097805 BFGS: 13 15:41:39 -82.094659 1.101016 BFGS: 14 15:41:39 -82.138046 1.051504 BFGS: 15 15:41:39 -82.180729 0.970493 BFGS: 16 15:41:39 -82.221916 0.878331 BFGS: 17 15:41:39 -82.258928 0.747690 BFGS: 18 15:41:39 -82.289610 0.595160 BFGS: 19 15:41:39 -82.312973 0.439367 BFGS: 20 15:41:39 -82.329283 0.296648 BFGS: 21 15:41:39 -82.340035 0.178730 BFGS: 22 15:41:39 -82.347623 0.128208 BFGS: 23 15:41:39 -82.353650 0.189644 BFGS: 24 15:41:39 -82.359148 0.244009 BFGS: 25 15:41:39 -82.365140 0.298918 BFGS: 26 15:41:39 -82.371727 0.343747 BFGS: 27 15:41:39 -82.379577 0.395102 BFGS: 28 15:41:39 -82.389492 0.434764 BFGS: 29 15:41:39 -82.401263 0.458684 BFGS: 30 15:41:39 -82.414481 0.479566 BFGS: 31 15:41:39 -82.429182 0.498181 BFGS: 32 15:41:39 -82.445780 0.513865 BFGS: 33 15:41:39 -82.463661 0.529622 BFGS: 34 15:41:39 -82.482667 0.541818 BFGS: 35 15:41:39 -82.502435 0.549924 BFGS: 36 15:41:39 -82.522688 0.555596 BFGS: 37 15:41:39 -82.543111 0.558691 BFGS: 38 15:41:39 -82.563348 0.559007 BFGS: 39 15:41:39 -82.583155 0.557221 BFGS: 40 15:41:39 -82.602065 0.547345 BFGS: 41 15:41:39 -82.619667 0.529866 BFGS: 42 15:41:39 -82.635620 0.501645 BFGS: 43 15:41:39 -82.649511 0.464990 BFGS: 44 15:41:39 -82.660928 0.413885 BFGS: 45 15:41:39 -82.669573 0.344672 BFGS: 46 15:41:39 -82.675270 0.282550 BFGS: 47 15:41:39 -82.678084 0.208262 BFGS: 48 15:41:39 -82.679221 0.125829 BFGS: 49 15:41:39 -82.680014 0.011372 BFGS: 50 15:41:39 -82.680043 0.002529 BFGS: 51 15:41:39 -82.680044 0.001105 BFGS: 52 15:41:39 -82.680044 0.000601 BFGS: 53 15:41:39 -82.680044 0.000095 BFGS: 54 15:41:39 -82.680044 0.000061 BFGS: 55 15:41:39 -82.680044 0.000008 BFGS: 56 15:41:39 -82.680044 0.000000 BFGS: 57 15:41:39 -82.680044 0.000000 Minimization converged after 57 steps. Maximum force component: 5.490526209953141e-10 eV/Angstrom Maximum stress component: 4.742194473281792e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.45297034e-32 2.61521108e-01] [0.00000000e+00 4.90594069e-32 7.38478892e-01] [5.00000000e-01 5.00000000e-01 3.69657520e-01] [5.00000000e-01 5.00000000e-01 6.30342480e-01] [0.00000000e+00 2.45297034e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.31105944e-01] [5.00000000e-01 5.00000000e-01 8.68894056e-01]] cellpar = Cell([[3.0149451269914738, 3.592335709601913e-35, 4.6272568484569485e-33], [-4.307609724558217e-35, 3.0149451269914707, 1.2400410937614853e-16], [6.199825422245246e-31, 3.2603555664877987e-16, 14.950335088217075]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.97296543e-31 8.00885557e-27 3.67272714e-10] [ 2.97296543e-31 -8.00915287e-27 -3.67272714e-10] [ 4.45944814e-31 -1.19733926e-26 -5.49052621e-10] [-2.97296543e-31 1.19733926e-26 5.49052621e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.48648271e-31 -7.79062387e-27 -3.57245268e-10] [ 1.48147736e-41 7.79077252e-27 3.57245268e-10]] stress = [-4.74219447e-11 -4.74219447e-11 -4.08222198e-11 1.81287074e-26 -3.96597724e-41 1.76124855e-56] energy per atom = -10.335005519360477 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Pd', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.74636122] [0.5 0.5 0.87477593] [0. 0. 0.5 ] [0.5 0.5 0.64593464]] spacegroup = 123 cell = [[3.3936, 0, 0], [0, 3.3936, 0], [0, 0, 11.4035]] ========================================= Step Time Energy fmax BFGS: 0 15:41:41 -67.656276 25.308640 BFGS: 1 15:41:41 -72.794407 18.216785 BFGS: 2 15:41:41 -74.810181 14.256857 BFGS: 3 15:41:41 -76.692289 11.314107 BFGS: 4 15:41:41 -78.015891 8.581115 BFGS: 5 15:41:41 -79.065006 6.048617 BFGS: 6 15:41:41 -79.709792 5.075884 BFGS: 7 15:41:41 -80.160566 4.621087 BFGS: 8 15:41:41 -80.516295 4.215607 BFGS: 9 15:41:41 -80.818090 3.841421 BFGS: 10 15:41:41 -81.085449 3.506698 BFGS: 11 15:41:41 -81.328300 3.194344 BFGS: 12 15:41:41 -81.552945 2.922783 BFGS: 13 15:41:41 -81.761023 2.669392 BFGS: 14 15:41:41 -81.954451 2.439859 BFGS: 15 15:41:41 -82.133969 2.225878 BFGS: 16 15:41:41 -82.300681 2.036356 BFGS: 17 15:41:41 -82.454917 1.847901 BFGS: 18 15:41:41 -82.597097 1.677733 BFGS: 19 15:41:41 -82.727734 1.511009 BFGS: 20 15:41:41 -82.846742 1.355832 BFGS: 21 15:41:41 -82.954460 1.204501 BFGS: 22 15:41:41 -83.051269 1.061758 BFGS: 23 15:41:41 -83.137664 0.935967 BFGS: 24 15:41:41 -83.213988 0.903195 BFGS: 25 15:41:41 -83.280829 0.875039 BFGS: 26 15:41:42 -83.338784 0.836011 BFGS: 27 15:41:42 -83.388687 0.792887 BFGS: 28 15:41:42 -83.430943 0.732629 BFGS: 29 15:41:42 -83.466504 0.672680 BFGS: 30 15:41:42 -83.495589 0.599532 BFGS: 31 15:41:42 -83.518835 0.525416 BFGS: 32 15:41:42 -83.536873 0.440593 BFGS: 33 15:41:42 -83.550707 0.371889 BFGS: 34 15:41:42 -83.560364 0.281981 BFGS: 35 15:41:42 -83.566319 0.203963 BFGS: 36 15:41:42 -83.568794 0.081681 BFGS: 37 15:41:42 -83.569048 0.073269 BFGS: 38 15:41:42 -83.569099 0.039886 BFGS: 39 15:41:42 -83.569167 0.022775 BFGS: 40 15:41:42 -83.569205 0.008479 BFGS: 41 15:41:42 -83.569209 0.002335 BFGS: 42 15:41:42 -83.569209 0.000603 BFGS: 43 15:41:42 -83.569209 0.000369 BFGS: 44 15:41:42 -83.569209 0.000142 BFGS: 45 15:41:42 -83.569209 0.000026 BFGS: 46 15:41:42 -83.569209 0.000002 BFGS: 47 15:41:42 -83.569209 0.000000 BFGS: 48 15:41:42 -83.569209 0.000000 Minimization converged after 48 steps. Maximum force component: 7.261892730458508e-09 eV/Angstrom Maximum stress component: 9.210079341586005e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.59925127e-34 2.36438987e-31 7.89256217e-01] [4.67337753e-34 1.18219493e-32 2.10743783e-01] [5.00000000e-01 5.00000000e-01 8.94849999e-01] [5.00000000e-01 5.00000000e-01 1.05150001e-01] [0.00000000e+00 1.26100793e-31 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.56884539e-01] [5.00000000e-01 5.00000000e-01 3.43115461e-01]] cellpar = Cell([[3.1278982737750467, -2.650456237822395e-35, -9.396001109057348e-32], [-1.992722175342799e-35, 3.127898273775045, -1.455195647421783e-16], [8.363441591965945e-31, -5.257923749937918e-16, 13.872277826024698]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.16869166e-31 -1.37512118e-25 3.62806919e-09] [-9.25303749e-31 1.37512465e-25 -3.62806919e-09] [ 2.60022768e-40 -1.63470813e-25 4.31294706e-09] [ 1.54217291e-31 1.63470967e-25 -4.31294706e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.54217291e-31 2.75242995e-25 -7.26189273e-09] [ 1.54217292e-31 -2.75242995e-25 7.26189273e-09]] stress = [ 5.27339802e-11 5.27339802e-11 9.21007934e-11 3.64439655e-26 -3.40879821e-33 -1.29999070e-48] energy per atom = -10.446151171802699 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1